GENERAL INFO

Title: 000287728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17Cl2NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2121.67049893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9614 -7.0358 -1.1663 7.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2685 -192.4885 -167.0673 7.2771 11.5217 1.1945

JOB |

Energies

Energy Value Units
SCF Done: -2121.67050654 Eh
Zero-point correction 0.332162 Eh
Thermal correction to Energy 0.357417 Eh
Thermal correction to Enthalpy 0.358361 Eh
Thermal correction to Gibbs Free Energy 0.273758 Eh
Sum of electronic and zero-point Energies -2121.338345 Eh
Sum of electronic and thermal Energies -2121.313089 Eh
Sum of electronic and thermal Enthalpies -2121.312145 Eh
Sum of electronic and thermal Free Energies -2121.396749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7587 7.1542 -0.1750 7.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1129 -191.1231 -168.2112 5.5615 -10.6709 -5.5454

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